SMILES large_stringlengths 1 1.01k | qed float32 0 0.95 | SPS float32 0 196 | MolWt float32 3.02 2.31k | BalabanJ float32 -0 22.2 | TPSA float32 0 1.87k | FractionCSP3 float32 0 1 | HeavyAtomCount int32 1 184 | NumAromaticRings int32 0 70 | NumHAcceptors int32 0 126 | NumHDonors int32 0 80 | NumRotatableBonds int32 0 139 | RingCount int32 0 134 | MolLogP float32 -70.07 56.6 | MolMR float32 0 1.06k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC(F)=CC=C1N1CCC[C@@H](N[C@@H](C)C2=CC=C(N3C=CC=N3)C=C2)C1=O | 0.709155 | 18.103449 | 392.477997 | 1.459339 | 50.16 | 0.304348 | 29 | 3 | 4 | 1 | 5 | 4 | 4.16602 | 111.626701 |
C1CCCCC(N(C2CCCCCCCC2)C2CCCC3CC(CCC2)C2CCCCC(N(C4CCCCCCCC4)C4CCCCCCC4)CCC2C2CCC(N(C4CCCCCCCC4)C4CCCCCCCC4)CCCC2C2CCC(N(C4CCCCCCC4)C4CCCCCCC4)CCCC3C2)CCCC1 | 0.193048 | 35.454544 | 1,522.72998 | 0.919979 | 12.96 | 1 | 110 | 0 | 4 | 0 | 12 | 13 | 32.272598 | 477.794006 |
CC(C)(CCN)CN1CCC1 | 0.659385 | 19.90909 | 156.272995 | 2.199819 | 29.26 | 1 | 11 | 0 | 2 | 1 | 4 | 1 | 1.0671 | 48.509399 |
CCOC1=CC(C(=O)OC2=CC([N+](=O)[O-])=CC=C2C)=CC=C1OCC(=O)O | 0.322971 | 10.148149 | 375.333008 | 2.253762 | 125.199997 | 0.222222 | 27 | 2 | 7 | 1 | 8 | 2 | 2.98452 | 93.533699 |
CO[C@H]1C[C@@H]2CN(CC3=CC=CC=C3)[C@@H]1[C@@H]2Br | 0.79521 | 36.588234 | 296.208008 | 1.734121 | 12.47 | 0.571429 | 17 | 1 | 2 | 0 | 3 | 3 | 2.6692 | 72.259003 |
COCCN(CC1=CC=C(C#N)C=C1)C(=O)C1=CN=C(C2=CN(C)N=C2)S1 | 0.628222 | 10.555555 | 381.460999 | 1.779843 | 84.040001 | 0.263158 | 27 | 3 | 7 | 0 | 7 | 3 | 2.70408 | 102.0895 |
C[C@](N)(C(=O)N[C@H]1CCC[C@@]1(C)C(=O)O)C(F)F | 0.697543 | 31.111111 | 264.272003 | 2.795257 | 92.419998 | 0.818182 | 18 | 0 | 3 | 3 | 4 | 1 | 0.7285 | 60.120899 |
C.C.C#CC1=CC=C2C(=C1)C(C1=CC=CC=C1F)=NCC1=NN=C(C)N21.C#C[Si](C)(C)C.C1CCOC1.CC1=NN=C2CN=C(C3=CC=CC=C3F)C3=CC(Br)=CC=C3N12.CC1=NN=C2CN=C(C3=CC=CC=C3F)C3=CC(C#C[Si](C)(C)C)=CC=C3N12.O=C1CN=C(C2=CC=CC=C2F)C2=CC(Br)=CC=C2N1 | 0.102661 | 13.25 | 1,611.647949 | 0 | 179.899994 | 0.22619 | 108 | 11 | 15 | 1 | 4 | 16 | 18.113859 | 436.747711 |
N[C@@H]1C[C@H](O)[C@H](OCCOCCOC2=CC=CC=C2)C1 | 0.694013 | 25.799999 | 281.35199 | 1.459917 | 73.940002 | 0.6 | 20 | 1 | 5 | 2 | 8 | 2 | 0.9492 | 75.712196 |
[Au+].[Ga+3] | 0.524491 | 0 | 266.690002 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | -0.3833 | 5.754 |
C1=CC=C(C2=CC=C(C3CCC(N(C4=CC=C(C5=CC=CC=C5)C=C4)C4=CC=C(C5=CC=CC6=CC=CC=C56)C=C4)C[C@@H]3C3=CC=CC=C3)C=C2)C=C1 | 0.15428 | 17.018867 | 681.922974 | 1.077418 | 3.24 | 0.115385 | 53 | 8 | 1 | 0 | 8 | 9 | 14.099 | 224.841995 |
FC1CCCNC1C1CCCC1 | 0.637853 | 38.75 | 171.259003 | 1.905784 | 12.03 | 1 | 12 | 0 | 1 | 1 | 1 | 2 | 2.2667 | 47.8787 |
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC | 0.040628 | 13.020409 | 681.098999 | 4.182231 | 63.599998 | 0.688889 | 49 | 0 | 3 | 1 | 36 | 0 | 14.2826 | 212.979797 |
C[C@@H](O)COCC1=CN(C[C@H]2CCCCN2C)N=N1 | 0.820911 | 22.578947 | 268.360992 | 1.794133 | 63.41 | 0.846154 | 19 | 1 | 6 | 1 | 6 | 2 | 0.6598 | 71.6278 |
O=C(O)C=CC1=CC=C(C(=O)NC2=CN(CC3=CC=CC=C3)N=C2)C(F)=C1 | 0.655763 | 10.851851 | 365.364014 | 1.676342 | 84.220001 | 0.05 | 27 | 3 | 4 | 2 | 6 | 3 | 3.4206 | 98.793999 |
C[C@@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H]1F | 0.709011 | 35 | 228.266998 | 1.924453 | 49.41 | 0.818182 | 16 | 0 | 2 | 1 | 1 | 2 | 0.4715 | 56.4217 |
CCCCCCCCC1(CCCCCCCC)C2=CC(C3=CC=CC=C3)=CC=C2C2=CC=C(C3=CC=C(N(C4=CC=C(C5=CC=C6C7=CC=C(C8=CC=C(N(C9=CC=C(C%10=CC=CC=C%10)C=C9)C9=CC=C(C%10=CC=C(C%11=CC=C%12C=CC=CC%12=C%11)C=C%10)C(C%10=CC=CC=C%10)=C9)C=C8)C=C7C(CCCCCCCC)(CCCCCCCC)C6=C5)C=C4)C4=CC=C5CCC5=C4)C=C3)C=C21 | 0.035195 | 13 | 1,722.5 | 0.6471 | 6.48 | 0.276923 | 132 | 16 | 2 | 0 | 42 | 19 | 38.749401 | 568.614014 |
CC1CCC(CCC(=O)N2CCC(C(=O)O)(C3=CC=CC=C3)CC2)O1 | 0.890804 | 25.719999 | 345.438995 | 1.563396 | 66.839996 | 0.6 | 25 | 1 | 3 | 1 | 5 | 3 | 2.9791 | 94.372803 |
CC1(C)[C@H](NC[C@@H]2CCOC3(CCC3)C2)[C@@H]2CCCO[C@H]21 | 0.866984 | 43.714287 | 293.450989 | 1.318457 | 30.49 | 1 | 21 | 0 | 3 | 1 | 3 | 4 | 3.1289 | 83.293701 |
CC1=C(Br)N=C(Br)N1C | 0.693753 | 10.222222 | 253.925003 | 3.292166 | 17.82 | 0.4 | 9 | 1 | 2 | 0 | 0 | 1 | 2.25352 | 43.345001 |
C#CC1=C(N)NN=C1N=C1N=NC(/N=C2\N=NC(/N=C3\N=NC=C3C#N)=C2C#N)=C1C#N | 0.697028 | 20.25 | 419.332001 | 1.725426 | 237.309998 | 0 | 32 | 1 | 11 | 2 | 3 | 4 | 2.07544 | 106.442101 |
C[C@@H](NC(=O)NC1=CC(Cl)=CC=C1C(F)(F)F)[C@@H]1CN(C)CCO1 | 0.864552 | 20.5 | 365.78299 | 2.029004 | 53.599998 | 0.533333 | 24 | 1 | 3 | 2 | 3 | 2 | 3.1994 | 85.307404 |
CCCC1=NN=C(NC(=O)CN2CCOC(C3=CC=C(F)C=C3)C2)S1 | 0.85349 | 18.24 | 364.446014 | 1.524617 | 67.349998 | 0.470588 | 25 | 2 | 6 | 1 | 6 | 3 | 2.6417 | 94.066704 |
C=C(OC(C)(C)C)/C(OC(C)(C)C)=C(C(\OC(C)(C)C)=C(/C)OC(C)(C)CCC(C)(C)OC1=CC(OC(C)(C)C)=CC(OC(C)(C)C)=C1C(C)(O)C1=C(OC(C)(C)C)C=C(OC(C)(C)C)C=C1OC(C)(C)C)/[C@@](N)(O)C1=C(OC(C)(C)C)C(OC(C)(C)C)=CC(OC(C)(C)C)=C1OC(C)(C)C | 0.041114 | 15.574258 | 1,421.042969 | 2.734275 | 195.699997 | 0.714286 | 101 | 3 | 17 | 3 | 25 | 3 | 21.519501 | 409.997009 |
COC1=CC2=C3C=C1OCCOC1=CC=CC4=CC(=CC=C14)CNCCN1CCNCC4=CC=C5C(=CC=CC5=C4)OCCOC4=CC(=C(C=C4OC)C3)CC3=CC(OC)=C(C=C3C2)OCCOC2=C3C=CC(=CC3=CC=C2)CNCC1 | 0.155754 | 15.987804 | 1,101.354004 | 0.924388 | 122.400002 | 0.304348 | 82 | 9 | 13 | 3 | 3 | 23 | 11.2292 | 323.774109 |
CCOC(=O)C1=C(CN2CC(F)C(CN(C)CC(=O)O)C2)NC(C2=NC=CS2)=NC1C1=CC=C(F)C=C1Br.CCOC(=O)C1=C(CN2CC(F)C(CN(C)CC(=O)O)C2)NC(C2=NC=CS2)=NC1C1=CC=C(F)C=C1Cl | 0.055906 | 21.947369 | 1,180.542969 | 0 | 214.720001 | 0.44 | 76 | 4 | 18 | 4 | 20 | 8 | 6.3695 | 281.800995 |
COC(=O)C1=CC(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)=NC=C1N | 0.782175 | 28.5 | 277.324005 | 1.932709 | 88.68 | 0.571429 | 20 | 1 | 6 | 2 | 2 | 3 | 0.9425 | 74.5187 |
N=C(CC1CC(C(CC2=CC=C(Cl)C=C2Cl)C(=O)NCCN2C(=O)C3=CC=CC=C3C2=O)N1)NC(=O)CC1=CC=CC(OC2=CC=CC=C2)=C1 | 0.07838 | 17.040001 | 712.633972 | 1.0081 | 140.690002 | 0.236842 | 50 | 4 | 7 | 4 | 13 | 6 | 5.81357 | 190.951797 |
CC=C(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](COC(=O)[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCCC[C@H](CCCC)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C | 0.050658 | 41.94318 | 1,267.459961 | 1.388044 | 379.570007 | 0.901639 | 88 | 0 | 27 | 9 | 19 | 6 | 1.9179 | 304.467194 |
O=C(O)CC(C(=O)O)(S(=O)(=O)O)S(=O)(=O)O | 0.410491 | 13.375 | 278.216003 | 6.265113 | 183.339996 | 0.5 | 16 | 0 | 6 | 4 | 5 | 0 | -1.9824 | 45.716801 |
COC1=CC=C(C2CCCCC2)C=C1C1=CSC(NC(=O)N2CCN(C[C@@H]3CCCN(CCC(N)=O)C3)CC2)=N1 | 0.458214 | 21.325001 | 568.788025 | 1.117327 | 104.029999 | 0.633333 | 40 | 2 | 7 | 2 | 9 | 5 | 4.6033 | 159.935104 |
Cl.Cl.O=C(NCCN1CCSCC1)C1COCCN1 | 0.758131 | 23.894737 | 332.296997 | 0.000002 | 53.599998 | 0.909091 | 19 | 0 | 5 | 2 | 4 | 2 | -0.0166 | 83.880402 |
CC[C@H](C#N)N(C)[C@]1(C(=O)O)CCOC1 | 0.732628 | 27.6 | 212.248993 | 2.901967 | 73.559998 | 0.8 | 15 | 0 | 4 | 1 | 4 | 1 | 0.46408 | 53.257801 |
O=C1CC(C2=NC(C3=CC=CC=C3Cl)=NO2)CN1C1=CC=C(F)C(F)=C1 | 0.68842 | 17.115385 | 375.761993 | 1.576489 | 59.23 | 0.166667 | 26 | 3 | 4 | 0 | 3 | 4 | 4.1887 | 90.813004 |
C1=CC2=C(CSC2)O1.C1=CC2=CSC=C2O1.C[Si](C)(C)C1=CC(C(=O)O)=C(C(=O)O)O1.C[Si](C)(C)C1=CC(CBr)=C(CBr)O1.C[Si](C)(C)C1=CC(CO)=C(CO)O1.C[Si](C)(C)C1=CC2=C(CSC2)O1.C[Si](C)(C)C1=CC=C(C(=O)O)O1.O=C(O)C1=CC=CO1 | 0.046164 | 12.483146 | 1,499.748047 | 0 | 294.779999 | 0.377049 | 89 | 9 | 17 | 6 | 13 | 11 | 15.2383 | 374.889801 |
CN(C)CC[C@H](N)C(=O)N(C)C[C@]12CCC[C@H]1OCC2 | 0.778753 | 30.549999 | 283.415985 | 1.872 | 58.799999 | 0.933333 | 20 | 0 | 4 | 1 | 6 | 2 | 0.683 | 79.4244 |
CCC1=NC(C(=O)N(C)C[C@@H](C)C(=N)NO)=CO1 | 0.411374 | 12 | 254.289993 | 2.634518 | 102.449997 | 0.545455 | 18 | 1 | 5 | 3 | 5 | 1 | 0.90117 | 64.654404 |
CC(C)(C)[Si](C)(C)C.CC1CCC(N)CC1.COC(=O)C1=CC=CN(C2CCC(C)CC2)C1=O.COC(=O)C1=CC=CN(C2CCC(O)CC2)C1=O.COC(=O)C1=CC=CN(C2CCC(OC)CC2)C1=O.COC(=O)C1=CC=COC1=O.COC1CCC(N2C=CC=C(C(=O)O)C2=O)CC1.NC1CCC(O)CC1 | 0.046566 | 23.796297 | 1,529.990967 | 0 | 371.670013 | 0.62963 | 108 | 5 | 25 | 5 | 11 | 11 | 12.2621 | 418.006714 |
CN(C[C@@H]1CCCOC1)C(=O)C(=O)NC[C@@H]1CCCO[C@@H]1C1=CC=CC=C1 | 0.802244 | 25.592592 | 374.480988 | 1.495522 | 67.870003 | 0.619048 | 27 | 1 | 4 | 1 | 5 | 3 | 2.1555 | 102.048698 |
CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC | 0.026296 | 12.770492 | 849.335022 | 4.422688 | 78.900002 | 0.690909 | 61 | 0 | 6 | 0 | 44 | 0 | 16.4209 | 260.544006 |
C1=CC=C(C2CC(C(CC3=CC=NC=C3)C3=CC=NC=C3)C3=CC=CC=C32)C=C1 | 0.419079 | 18.896551 | 376.502991 | 1.569796 | 25.780001 | 0.185185 | 29 | 4 | 2 | 0 | 5 | 5 | 6.1223 | 117.003998 |
CN1C=C(CC(=O)N2[C@@H]3CC[C@@H]2[C@@H](N)CC3)C=N1 | 0.825868 | 30.777779 | 248.330002 | 1.724697 | 64.150002 | 0.692308 | 18 | 1 | 4 | 1 | 2 | 3 | 0.4433 | 67.777397 |
C1=CC=C2N=C(NC3=CC=C(N4CCNCC4)C=N3)N=NC2=C1.CN(C)CCOC1=CC=C2C(=C1)N=C(NC1=CC=CN=C1)N=[N+]2[O-].CNCCOC1=CC=C2C(=C1)N=C(NC1=CC=CN=C1)N=[N+]2[O-].NCCOC1=CC=C2C(=C1)N=C(NC1=CC=CN=C1)N=[N+]2[O-].[O-][N+]1=NC(NC2=CC=C(N3CCNCC3)C=N2)=NC2=CC=CC=C21 | 0.021776 | 12.387931 | 1,567.719971 | 0 | 473.670013 | 0.220779 | 116 | 15 | 35 | 9 | 23 | 17 | 5.4659 | 437.109009 |
CCOCC.ClC1=CC=CC(C2=CC=CC(Cl)=C2Cl)=C1Cl | 0.567783 | 10 | 366.11499 | 0 | 9.23 | 0.25 | 21 | 2 | 1 | 0 | 3 | 2 | 7.01 | 94.084999 |
COC1=CC=CC(C(=O)N2C(C(=O)NCC3=CC=CO3)COC23CCN(C(=O)C2=CC=C(F)C=C2)CC3)=C1 | 0.534754 | 18.421053 | 521.544983 | 1.371657 | 101.32 | 0.321429 | 38 | 3 | 6 | 1 | 6 | 5 | 3.2172 | 133.7267 |
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3=CC(NC(=O)C(CCN)CCN)=C(N)N3CCO)CS[C@H]12)C1=NSC(N)=N1)C(=O)O | 0.033902 | 17.76 | 739.817993 | 1.575125 | 333.600006 | 0.518519 | 50 | 2 | 17 | 9 | 17 | 4 | -2.9412 | 178.930405 |
BrC1=C2C(=C3C(=C1N1COC4=CC=CC5=CC=CC1=C45)C1CCC3CC1)C1CCC2CC1 | 0.341521 | 29.09375 | 486.453003 | 1.451914 | 12.47 | 0.448276 | 32 | 3 | 2 | 0 | 1 | 10 | 8.5999 | 133.623993 |
CCCC(=O)N[C@@H](CCN=[N+]=[N-])C(=O)O.CCCC(=O)N[C@@H](CCN=[N+]=[N-])C(=O)OC.CCCC(=O)O.COC(=O)[C@@H](N)CCN=[N+]=[N-].COC(=O)[C@H](CCN=[N+]=[N-])NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21.C[Si](C)(C)C=[N+]=[N-].[N-]=[N+]=NCC[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)C(=O)O | 0.004032 | 11.872727 | 1,549.749023 | 0.000001 | 631.880005 | 0.492754 | 110 | 4 | 21 | 8 | 35 | 6 | 11.8694 | 405.681 |
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC | 0.022205 | 14.1875 | 1,634.410034 | 5.213352 | 236.949997 | 0.956989 | 112 | 0 | 15 | 3 | 92 | 0 | 28.963499 | 464.5914 |
CCCN[C@](C)(CN1CC[C@@H]2COCC[C@@H]21)C(=O)O | 0.75196 | 30.842106 | 270.372986 | 1.985537 | 61.799999 | 0.928571 | 19 | 0 | 4 | 2 | 6 | 2 | 0.9401 | 73.238503 |
CC[C@@H](NC(=O)C[C@@H](C1=CC=C(C)C=C1)C(C)C)C(=O)NC1=CC=C(F)C(F)=C1F | 0.585665 | 13.066667 | 420.475006 | 2.061383 | 58.200001 | 0.391304 | 30 | 2 | 2 | 2 | 8 | 2 | 5.07552 | 110.542397 |
COC(=O)/C(=N/N(C)C1=CC=C(N2CCCC2)C=C1)C1=CC=CC=[N+]1C | 0.357587 | 14.423077 | 353.446014 | 1.868715 | 49.02 | 0.35 | 26 | 2 | 5 | 0 | 5 | 3 | 2.1248 | 102.462997 |
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H... | 0.032375 | 54.705265 | 1,365.473022 | 0.844608 | 485.649994 | 0.921875 | 95 | 0 | 30 | 16 | 15 | 11 | -3.7822 | 314.174805 |
CCCCCC(=O)N(C)C1CN(C(=O)[C@@H]2C[C@]2(C)C(C)C)C1 | 0.678541 | 27.727272 | 308.466003 | 1.73304 | 40.619999 | 0.888889 | 22 | 0 | 2 | 0 | 7 | 2 | 2.9181 | 88.332001 |
CC[C@](C(=O)O)(C1CCC1)N1C[C@@H](O)[C@@H](O)C1(C)C | 0.705612 | 34.789474 | 271.356995 | 2.411948 | 81 | 0.928571 | 19 | 0 | 4 | 3 | 4 | 2 | 0.8359 | 70.797401 |
CCCCCCCCCCCCOCC(COP(=O)(O)O)OCCCCCCCCCC.CCCCCCCCCCCCOCC(COP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(Cl)N=C32)C(F)[C@H]1O)OCCCCCCCCCC.NC1=C2N=CN([C@@H]3O[C@H](CO)[C@H](O)C3F)C2=NC(Cl)=N1.[Na+] | 0.00934 | 20.134615 | 1,572.662964 | 0 | 380.660004 | 0.857143 | 104 | 4 | 25 | 7 | 58 | 6 | 11.837 | 393.734802 |
CC1=CN=CC(C(=O)NC2(C(=O)NCC3=NC=C(OC4=CC=CC=C4C(F)(F)F)C=C3F)CC2)=C1 | 0.483703 | 14.2 | 488.44101 | 1.38297 | 93.209999 | 0.25 | 35 | 3 | 5 | 2 | 7 | 4 | 4.31402 | 115.964897 |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O | 0.019884 | 15.559322 | 845.953003 | 5.559368 | 409.179993 | 0.714286 | 59 | 0 | 13 | 14 | 28 | 0 | -5.1731 | 210.336304 |
C/C=C/CC1=CCCCC1=O | 0.552898 | 19 | 150.220993 | 2.535276 | 17.07 | 0.5 | 11 | 0 | 1 | 0 | 2 | 1 | 2.632 | 46.372002 |
C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@]21O | 0.408457 | 59.172413 | 408.403015 | 1.683578 | 128.589996 | 0.85 | 29 | 0 | 9 | 2 | 0 | 6 | -0.3403 | 90.621597 |
CCC1=NN=C(SCCOC2=C(C=O)C=CC=C2OC)N1CC | 0.398733 | 10.565217 | 335.428986 | 1.960007 | 66.239998 | 0.4375 | 23 | 2 | 7 | 0 | 9 | 2 | 2.8526 | 89.6745 |
CCO[C@H](C)C1=NOC(CN2CC[C@@H](N3CCN(C(=O)OC(C)(C)C)CC3)C2)=N1 | 0.707627 | 22.793104 | 409.531006 | 1.429967 | 84.169998 | 0.85 | 29 | 1 | 8 | 0 | 6 | 3 | 2.2941 | 107.401001 |
CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C | 0.021095 | 13.5 | 1,091.698975 | 3.838189 | 108.360001 | 0.848485 | 76 | 0 | 7 | 1 | 60 | 0 | 20.4904 | 325.75769 |
CNS(=O)(=O)CCN1C([C@H]2CCC(=O)N2)=NN=C1N(C)CCC1=CC=CC=C1OC | 0.555576 | 16.5 | 436.537994 | 1.810861 | 118.449997 | 0.526316 | 30 | 2 | 8 | 2 | 10 | 3 | 0.4659 | 112.954201 |
CC1=CC=C(C(C)C)C(C)=C2C(C)CCC12 | 0.585075 | 30.125 | 216.367996 | 2.524075 | 0 | 0.625 | 16 | 0 | 0 | 0 | 1 | 2 | 4.8913 | 71.265999 |
CC(=O)N1C(=O)CCC2=CC(Cl)=CC=C21 | 0.676093 | 15.066667 | 223.658997 | 2.527168 | 37.380001 | 0.272727 | 15 | 1 | 2 | 0 | 0 | 2 | 2.1657 | 57.939999 |
CNCC=CC1=NC=CC=C1N | 0.695604 | 10.75 | 163.223999 | 2.684228 | 50.939999 | 0.222222 | 12 | 1 | 3 | 2 | 3 | 1 | 0.8964 | 51.6101 |
CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)CCCC(=O)NCCCCCCCCCCC(=O)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | 0.017087 | 14.177216 | 1,084.337036 | 0.821347 | 280.059998 | 0.5 | 79 | 3 | 15 | 7 | 33 | 5 | 5.53338 | 301.652893 |
COC(=O)CCNC(=O)CCNC(=O)NCC1(N2CCCC2)CCOCC1 | 0.483013 | 19.296297 | 384.47699 | 1.640251 | 109 | 0.833333 | 27 | 0 | 6 | 3 | 9 | 2 | 0 | 99.252098 |
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC=O)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](C)C(=O)N1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[C@H](C)O | 0.021482 | 21.816326 | 1,451.650024 | 1.4122 | 547.890015 | 0.525424 | 98 | 2 | 24 | 19 | 28 | 4 | -5.3779 | 356.502808 |
CC1=CC=CC(OC(C)C(=O)NC2=CC=C(C3=NC4=CC=CC=C4C(=O)O3)C=C2)=C1 | 0.530709 | 11.8 | 400.43399 | 1.469532 | 81.43 | 0.125 | 30 | 4 | 5 | 1 | 5 | 4 | 4.56942 | 115.613701 |
CCC1=CC=C(CCNC(=O)NC[C@H]2CCCS2)C=C1 | 0.846078 | 17.950001 | 292.447998 | 1.599754 | 41.130001 | 0.5625 | 20 | 1 | 2 | 2 | 6 | 2 | 2.9863 | 86.405403 |
C[C@H](C(=N)NO)N1CCOC2(CCC2)C1 | 0.356522 | 27.066668 | 213.281006 | 1.94489 | 68.580002 | 0.9 | 15 | 0 | 4 | 3 | 2 | 2 | 0.58587 | 56.217899 |
CCCCOC1=CC=C(NC(=O)NCCC2=CC3=CC=CC=C3O2)C=C1 | 0.562289 | 10.653846 | 352.43399 | 1.418104 | 63.5 | 0.285714 | 26 | 3 | 3 | 2 | 8 | 3 | 4.9759 | 103.784401 |
CC(C)C1=CC(C(C)C)=C(C2=CC=C(N3C4=CC=C(C5=C(C(C)C)C=C(C(C)C)C=C5C(C)C)C=C4B4C5=CC(C6=CC=CC=C6)=CC=C5N(C5=C(C6=CC=CC=C6)C=CC=C5C5=CC=CC=C5)C5=C4C3=CC(C3=C(C(C)C)C=CC=C3C(C)C)=C5)C=C2)C(C(C)C)=C1 | 0.088991 | 12.795699 | 1,213.560059 | 1.204394 | 6.48 | 0.266667 | 93 | 11 | 2 | 0 | 16 | 13 | 24.7584 | 405.791992 |
COC1=CC=C(NC2=NC(NC3=CC=C(N4CCC(N5CCN(C(=O)OC(C)(C)C)CC5)CC4)C=C3OC)=NC=C2Cl)C(N(C)S(C)(=O)=O)=C1 | 0.270175 | 16.16 | 731.320007 | 1.21983 | 141.699997 | 0.5 | 50 | 3 | 12 | 2 | 10 | 5 | 5.5517 | 197.457199 |
C=CCCOC(=O)N(C)[C@H]1CC(=NOCC2=CC=C([N+](=O)[O-])C=C2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3C4=CC(OC5=CC=C(C6=CC=CC=C6)C=C5)=CC=C4O[C@@]1(OCC=C)[C@H]23 | 0.033613 | 22.353846 | 886.054993 | 1.358338 | 162.419998 | 0.384615 | 65 | 4 | 11 | 2 | 22 | 7 | 10.5324 | 248.720001 |
CN1CCNCC1C1=NOC(C2=C(F)C=C(F)C=C2F)=N1 | 0.914861 | 19.904762 | 298.268005 | 1.950728 | 54.189999 | 0.384615 | 21 | 2 | 5 | 1 | 2 | 3 | 1.73 | 67.848701 |
C1=CC(N2C3=CC=CC=C3C3=CC=CC=C32)=C2C=C3C4=CC=CC=C4N(C4=NC(C5=CC=C6SC7=CC=CC=C7C6=C5)=C5C=CC=CC5=N4)C3=CC2=C1 | 0.184746 | 12.150944 | 692.846985 | 1.135596 | 35.639999 | 0 | 53 | 12 | 5 | 0 | 3 | 12 | 13.0121 | 224.046997 |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C | 0.025975 | 15.613334 | 1,071.244995 | 6.392349 | 500.73999 | 0.717391 | 75 | 0 | 16 | 16 | 36 | 0 | -6.0669 | 268.672913 |
CCCCCCCCCCCCCCCC[N+](C)(CCCO)CCCCCCCCCCCCCCCC | 0.065024 | 12 | 539.01001 | 3.620497 | 20.23 | 1 | 38 | 0 | 1 | 1 | 33 | 0 | 11.778 | 173.112198 |
CNC(COCC(F)(F)F)C1=C(C)C=CC2=CC=CC=C12 | 0.900797 | 13.571428 | 297.320007 | 2.271449 | 21.26 | 0.375 | 21 | 2 | 2 | 1 | 5 | 2 | 3.98762 | 77.359703 |
O=C(NC1=CC=C(CCO)C=C1)C12CC3CC(CC(C3)C1)C2 | 0.89521 | 35.590908 | 299.414001 | 1.475275 | 49.330002 | 0.631579 | 22 | 1 | 2 | 2 | 4 | 5 | 3.3763 | 86.466499 |
CCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC | 0.026059 | 19.136986 | 1,034.687012 | 2.188972 | 148.710007 | 0.921875 | 73 | 0 | 8 | 6 | 56 | 1 | 16.5256 | 308.900696 |
CC(O)C(O)(C(=O)C(O)(C(C)O)C(C)(C)C)C(C)(C)C | 0.615754 | 22.6 | 290.399994 | 6.170574 | 97.989998 | 0.933333 | 20 | 0 | 5 | 4 | 4 | 0 | 0.8715 | 77.1782 |
CCC1(CC)CN(C2=NN=C(COCCOC)N2CC(C)C)CC[S@]1=O | 0.574477 | 20.076923 | 386.562012 | 2.214565 | 69.480003 | 0.888889 | 26 | 1 | 7 | 0 | 10 | 2 | 2.2246 | 104.927399 |
CC(=O)OCC1O[C@@H](O[N+](=O)[O-])C(N=[N+]=[N-])[C@@H](O[C@@H]2OC(C)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1O[C@@H]1OC(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O | 0.026702 | 34.307693 | 1,124.962036 | 2.074304 | 428.73999 | 0.772727 | 78 | 0 | 31 | 0 | 21 | 4 | -0.4516 | 239.322403 |
CC[C@](C[C@@H]1[C@H]2C[C@@H]3[C@H](C2)[C@H]13)(OCC(=O)O)[C@H](C)NC(=O)OC(C)(C)C | 0.686342 | 34.884617 | 367.485992 | 1.703705 | 84.860001 | 0.9 | 26 | 0 | 4 | 2 | 8 | 4 | 3.4417 | 96.7425 |
C1=CC=C(C2=CC=CC(C3=NC(C4=NC5=CC6=C(C=C5C5=CC=CC=C45)SC4=CC=CC=C46)=NC4=CC=CC=C34)=C2)C=C1.C1=CC=C(C2=CC=CC3=C(C4=CC(C5=NC6=CC7=C(C=C6C6=CC=CC=C56)SC5=CC=CC=C57)=NC5=CC=CC=C45)C=CC=C23)C=C1.C1=CC=C2C=C(C3=CC(C4=NC5=CC6=C(C=C5C5=CC=CC=C45)SC4=CC=CC=C46)=NC4=CC=CC=C34)C=CC2=C1 | 0.140018 | 11.816793 | 1,719.149048 | 0 | 90.230003 | 0 | 131 | 28 | 10 | 0 | 8 | 28 | 33.949699 | 558.612 |
C=CCNC(=NCCCF)NCCC1=CC=CO1 | 0.321868 | 11.277778 | 253.320999 | 2.297549 | 49.560001 | 0.461538 | 18 | 1 | 2 | 2 | 8 | 1 | 1.9029 | 71.5084 |
C=CCN1C(CNC(=O)C2=CC=CC=C2C)=NN=C1SCC(=O)NC1=CC=C(C(=O)OC)C=C1 | 0.260597 | 10.411765 | 479.562012 | 1.586192 | 115.209999 | 0.208333 | 34 | 3 | 8 | 2 | 10 | 3 | 3.21992 | 129.7034 |
NOCCN1C[C@H]2CC[C@@H](C1)C2(F)F | 0.695761 | 36.214287 | 206.235992 | 1.92562 | 38.490002 | 1 | 14 | 0 | 3 | 1 | 3 | 2 | 0.8538 | 47.740398 |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC | 0.01458 | 14.765766 | 1,590.187012 | 4.520392 | 230.880005 | 0.645161 | 111 | 0 | 14 | 4 | 80 | 0 | 26.101101 | 463.008209 |
OCC[C@]12O[C@@]3(CCO)[C@@H]4[C@H]5C[C@H]([C@@H]6[C@H]5[C@H]3[C@@H]61)[C@@H]42 | 0.767672 | 75 | 248.322006 | 1.590282 | 49.689999 | 1 | 18 | 0 | 3 | 2 | 4 | 7 | 0.6467 | 62.489601 |
COC1=CC=C(C2=CC=C3C(N4CCOC[C@@H]4C)=NC(N4CCOC[C@@H]4C)=NC3=N2)C=C1COC(=O)NC1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | 0.074694 | 33.650002 | 1,390.723999 | 0.981477 | 297.369995 | 0.644737 | 100 | 3 | 22 | 4 | 12 | 9 | 8.9246 | 376.024109 |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC | 0.038026 | 12.277778 | 761.27002 | 3.450241 | 72.830002 | 0.877551 | 54 | 0 | 5 | 1 | 44 | 0 | 15.4097 | 232.998795 |
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)C(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3ccccc3)cn(C)c(=O)c2[nH]1)C(C)(C)C | 0.029392 | 15.25 | 1,063.208008 | 0.865932 | 269.779999 | 0.545455 | 76 | 4 | 18 | 4 | 34 | 5 | 3.8523 | 278.239502 |
CC1CC(N)=NN=C1C1=CC=C(F)C=C1F | 0.77799 | 20.3125 | 223.225998 | 2.44376 | 50.740002 | 0.272727 | 16 | 1 | 3 | 1 | 1 | 2 | 2.0659 | 58.298401 |
CC(C)(C)NC(=O)CN1C=NC2=C(C(=O)O)C=CC=C21 | 0.891658 | 11.55 | 275.308014 | 2.307323 | 84.220001 | 0.357143 | 20 | 2 | 4 | 2 | 3 | 2 | 1.6492 | 74.587997 |
COC[C@H](C)N(C)[C@@]1(C(=O)O)CCN2CC[C@H]1C2 | 0.776188 | 36.888889 | 256.346008 | 2.232856 | 53.009998 | 0.923077 | 18 | 0 | 4 | 1 | 5 | 2 | 0.5021 | 68.631798 |
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